Overview In this role, you apply advanced ligand- and structure-based methods to support drug discovery across indications. You will collaborate with ML scientists, medicinal chemists, and biologists within a cross-functional team to drive hit identification, lead optimization, and candidate selection. You actively engage in external partnerships while advancing proprietary co-folding and transformer-based prediction technologies. Your work will translate complex questions into actionable computational workflows that inform experimental decisions.
Compensation / Benefits- industry-leading pay
- company-paid healthcare
- flexible spending accounts
- voluntary life insurance
- 401K matching
- uncapped vacation
Responsibilities- Apply ligand- and structure-based approaches across hit-to-lead and lead optimization phases (e.g., docking, pharmacophore modeling, MD simulation, de novo design)
- Guide design cycles by linking structure-activity relationships with bioactivity data
- Collaborate with medicinal chemists to design and prioritize virtual libraries and molecular designs
- Partner with ML scientists to integrate SBDD with proprietary prediction technology (Enchant)
- Leverage neural co-folding technology (NeuralPLexer) to generate structural hypotheses
- Translate questions into computational workflows and deliver actionable results
- Present outcomes to project teams and external partners, with clear methods and implications
- Develop, validate, and maintain computational workflows and tools
Key requirements- PhD in Computational Chemistry or related field with 2+ years of drug discovery experience
- Experience supporting active small molecule drug discovery programs
- Experience with ligand and structure-based design tools
- Proficiency in Python for scientific computing, data analysis, and workflow development
- Strong written and verbal communication skills
- Collaborative mindset
- Clear scientific communication
- Proactive problem-solving
- Molecular modeling and design tools (MOE, Schrödinger, OpenEye)
- Molecular docking and MD simulation
- Binding affinity prediction methods (MM/GBSA, FEP)
